DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

α-Hederin

ID	MW	HBD	HBA
1464054	468.6	1	4

RB	NOA	Rings	logP
9	8	5	3.57

Function

Not available

Structures

SMILES:

Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: α-Hederin

Vina score: -6.6

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for α-Hederin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of α-Hederin in the SMILES input box.

Step 2 - Blind docking for α-Hederin: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of α-Hederin to perform blind docking.